3-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 755144
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCOCC2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H28N4O3/c25-18(23-9-11-27-12-10-23)4-1-15-5-7-24(8-6-15)20(26)17-13-21-19(22-14-17)16-2-3-16/h13-16H,1-12H2
• InChIKey: PHMWXSLVWLKTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]piperidin-4-yl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5751776
• LogD (pH = 7.4): 0.5751846
• Log P: 0.5751847
• 摩尔折射率: 101.8658 cm^3
• 极化性: 38.67883 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.79
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5